drug stringlengths 16 106 | solution listlengths 6 6 |
|---|---|
N#Cc1cccc(S(=O)(=O)[N-]Cc2cccnc2Oc2cccc(F)c2)c1 | [
0,
0,
1,
0,
0,
0
] |
O=[N+]([O-])c1cc(S(=O)(=O)N2CCCC2)ccc1NC1CCCCCC1 | [
0,
1,
0,
0,
0,
0
] |
CCN(c1ccc(C#N)c([N+](=O)[O-])c1)[C@H](C)COC | [
0,
0,
1,
0,
0,
0
] |
N#Cc1ccccc1S(=O)(=O)[N-]c1ccc2oc(=O)ccc2c1 | [
0,
0,
1,
0,
0,
0
] |
Cc1ccc(C#N)cc1NC(=O)N(CCC(F)(F)F)C1CCCC1 | [
0,
0,
1,
0,
0,
0
] |
Cc1ccnc([C@@H](Nc2ccc(S(N)(=O)=O)cc2[N+](=O)[O-])C2CC2)n1 | [
0,
1,
0,
0,
0,
0
] |
CC(C)[C@@](C)(C#N)NC(=O)[C@H](C)Oc1ccc(-c2ccccc2)cc1 | [
0,
0,
0,
0,
0,
1
] |
COCCc1ccc(OS(=O)(=O)c2ccc3c(c2)CCCC3)cc1 | [
1,
0,
0,
0,
0,
0
] |
C[C@@H](NS(=O)(=O)c1ccc([N+](=O)[O-])cc1)c1ccccc1 | [
0,
1,
0,
0,
0,
0
] |
Cc1ccc(C#N)cc1S(=O)(=O)N(C)C[C@@H]1CCC[NH+]1C | [
0,
0,
1,
0,
0,
0
] |
COc1ccc(-c2cc(N3CCN(S(=O)(=O)c4ccc5c(c4)CCN5C(C)=O)CC3)ncn2)cc1 | [
0,
1,
0,
0,
0,
0
] |
COC(=O)C(C)(C)[C@H]1CCCN(c2c(F)cc(C#N)cc2F)C1 | [
0,
0,
1,
0,
0,
0
] |
O=C1C(/C=C2/SC(=O)N(Cc3ccccc3F)C2=O)=CO[C@H]2C=CC=C[C@H]12 | [
0,
0,
0,
1,
0,
0
] |
CCC(=O)Nc1ccc(S(=O)(=O)[N-]c2cccc(F)c2F)cc1 | [
0,
1,
0,
0,
0,
0
] |
CCO[C@H](C)c1noc(COc2ccc(C#N)cc2C)n1 | [
0,
0,
1,
0,
0,
0
] |
CCOc1cccc(C(=O)NC(=S)Nc2ccccc2C#N)c1 | [
0,
0,
1,
0,
0,
0
] |
CC(=O)N(C)c1ccc(S(=O)(=O)[N-]c2cccc(Cl)c2F)cc1 | [
0,
1,
0,
0,
0,
0
] |
COC(=O)C1(c2ccccc2)CC[NH+]([C@H](C)C(=O)Nc2cccc(C#N)c2)CC1 | [
0,
0,
1,
0,
0,
0
] |
O[C@H](c1c(F)c(F)c(F)c(F)c1F)C(Cl)(Cl)Cl | [
0,
0,
0,
0,
1,
0
] |
C[C@@H]([NH2+]CC1CCC1)c1ccc(-c2ccccc2)cc1 | [
0,
0,
0,
0,
0,
1
] |
Cc1noc2nc(-c3ccccc3C(F)(F)F)cc(C(=O)Nc3cccc(C#N)c3)c12 | [
0,
0,
1,
0,
0,
0
] |
Cc1ccc2c(CC(=O)Nc3ccc(S(=O)(=O)Nc4nccc(C)n4)cc3)coc2c1 | [
0,
1,
0,
0,
0,
0
] |
COc1ccc(OC)c(C2=NO[C@H](C(=O)Nc3ccc(C#N)cc3)C2)c1 | [
0,
0,
1,
0,
0,
0
] |
C=CCN(Cc1cccc(C#N)c1)C(=O)NCCc1cccc(Cl)c1 | [
0,
0,
1,
0,
0,
0
] |
Cc1cc(Cl)ccc1S(=O)(=O)Oc1cc(Cl)ccc1C(N)=O | [
1,
0,
0,
0,
0,
0
] |
COc1cc([C@H]2Nc3ccc(S(=O)(=O)N4CCOCC4)cc3[C@H]3C=CC[C@@H]32)cc(OC)c1OC | [
0,
1,
0,
0,
0,
0
] |
CCNS(=O)(=O)[C@H]1CCN(C(=O)c2ccc(C#N)cc2C)C1 | [
0,
0,
1,
0,
0,
0
] |
O=C(COc1ccccc1-c1ccccc1)NCc1nc2ccccc2[nH]1 | [
0,
0,
0,
0,
0,
1
] |
Cc1cc(N2C(=O)[C@H](C)CS2(=O)=O)ccc1S(=O)(=O)N1CCN(C(=O)c2ccco2)CC1 | [
0,
1,
0,
0,
0,
0
] |
COc1cc(C#N)ccc1OC(=O)C1(C#N)CCCCC1 | [
0,
0,
1,
0,
0,
0
] |
Cc1nn(C)c(N[C@H](C)c2ccc(C#N)cc2)c1[N+](=O)[O-] | [
0,
0,
1,
0,
0,
0
] |
N#Cc1ccc(S(=O)(=O)[N-]c2ccccc2OC(F)(F)F)cc1 | [
0,
0,
1,
0,
0,
0
] |
Cc1ncccc1NC(=O)C(=O)N[C@H](C)c1ccc(C#N)cc1 | [
0,
0,
1,
0,
0,
0
] |
N#Cc1ccc(CN2CC[NH2+]CC2)cc1 | [
0,
0,
1,
0,
0,
0
] |
Cc1occc1C(=O)/C(C#N)=C\c1cccc(C(F)(F)F)c1 | [
0,
0,
0,
0,
0,
0
] |
CC(C)[C@@H](CS)COc1ccc(C#N)cc1 | [
0,
0,
1,
0,
0,
0
] |
C=CCN1C(=O)CS/C1=N/N=C(/C)c1ccc(-c2ccccc2)cc1 | [
0,
0,
0,
0,
0,
1
] |
Cc1ccc(/C=C/S(=O)(=O)Oc2ccc(C#N)cc2)cc1 | [
0,
0,
1,
0,
0,
0
] |
Cc1cc(N)cc(C)c1S(=O)(=O)N[C@@H](C)c1ccco1 | [
0,
1,
0,
0,
0,
0
] |
CCc1nnc(NC(=O)[C@H](C)Oc2ccc(C#N)cc2)s1 | [
0,
0,
1,
0,
0,
0
] |
Cc1ccc2o/c(=[NH+]\c3ccc(S(N)(=O)=O)cc3)c(C(=O)Nc3ccc(F)cc3)cc2c1 | [
0,
1,
0,
0,
0,
0
] |
N#CCSCCC[NH+]1CCN(Cc2ccc(C#N)cc2)C(=O)C1 | [
0,
0,
1,
0,
0,
0
] |
CCN1C(=O)[C@H](CC(=O)Nc2cc(Cl)ccc2C)S/C1=N\c1ccc(S(N)(=O)=O)cc1 | [
0,
1,
0,
0,
0,
0
] |
COc1cc(CNC(=O)COc2ccccc2C#N)ccn1 | [
0,
0,
1,
0,
0,
0
] |
N#Cc1ccc(F)c(CNC(=O)N2CC[C@H]3CCCC[C@@H]32)c1 | [
0,
0,
1,
0,
0,
0
] |
O=C1CCc2cc(S(=O)(=O)N(Cc3cccnc3)Cc3ccco3)ccc2N1 | [
0,
1,
0,
0,
0,
0
] |
N#Cc1cccc(C(=O)N2CCC(c3cccs3)CC2)c1 | [
0,
0,
1,
0,
0,
0
] |
N#Cc1cc(S(N)(=O)=O)ccc1NC[C@@H]1CCC[C@@H]1O | [
0,
1,
1,
0,
0,
0
] |
C[C@H](Oc1ccccc1C#N)C(=O)NC[C@@H](C)Oc1ccccc1 | [
0,
0,
1,
0,
0,
0
] |
Cc1cccc(C)c1N1C(=O)N(Cc2ccc(C#N)cc2)c2ccccc2S1(=O)=O | [
0,
0,
1,
0,
0,
0
] |
O=S(=O)([O-])ON=C1c2ccccc2-c2ccccc21 | [
0,
0,
0,
0,
0,
1
] |
Cn1cnnc1[C@H]1CCCN(c2ccc3cc(C#N)ccc3n2)C1 | [
0,
0,
1,
0,
0,
0
] |
CCN(CC1CC[NH+](C2CCN(C)CC2)CC1)C(=O)c1ccccc1-c1ccc(F)cc1 | [
0,
0,
0,
0,
0,
1
] |
Cc1nn(C)cc1[C@H](C)NC(=O)Nc1ncn(Cc2ccc(C#N)cc2)n1 | [
0,
0,
1,
0,
0,
0
] |
COc1cccc(NC(=O)N2CCC[C@H]2C(=O)Nc2ccccc2-c2ccccc2)c1 | [
0,
0,
0,
0,
0,
1
] |
O=[N+]([O-])c1cccc(-c2cccc([N+](=O)[O-])c2)c1 | [
0,
0,
0,
0,
0,
1
] |
O=C([O-])Cc1ccccc1-c1ccc2[nH]ccc2c1 | [
0,
0,
0,
0,
0,
1
] |
Cc1cc(C)c2nc(N(CC[NH+]3CCOCC3)C(=O)c3ccc(C#N)cc3)sc2c1 | [
0,
0,
1,
0,
0,
0
] |
CN(CC(C)(CO)CO)c1ccc(C#N)cc1F | [
0,
0,
1,
0,
0,
0
] |
NS(=O)(=O)c1ccc(N2C[C@@H]3CC=CC[C@H]3C2)cc1C(F)(F)F | [
0,
1,
0,
0,
0,
0
] |
CN(CCc1ccccn1)C(=O)C(=O)Nc1ccccc1-c1ccccc1 | [
0,
0,
0,
0,
0,
1
] |
C[NH+]1CCN(S(=O)(=O)c2ccc(NS(=O)(=O)c3ccccc3)cc2)CC1 | [
0,
1,
0,
0,
0,
0
] |
C[NH2+]C[C@@H](C)C(=O)N(C)c1cccc(C#N)c1 | [
0,
0,
1,
0,
0,
0
] |
COc1cc([N+](=O)[O-])cc(C#N)c1OC | [
0,
0,
1,
0,
0,
0
] |
C[S@](=O)c1ccc(CNCc2ccc(C#N)cc2F)cc1 | [
0,
0,
1,
0,
0,
0
] |
CN(Cc1ccc(C#N)cc1)C(=O)N[C@H]1C[C@H]2C[C@@H]1[C@H]1CCC[C@@H]12 | [
0,
0,
1,
0,
0,
0
] |
C[C@H](OC(=O)c1cccc(NC(=O)[C@H]2CCCO2)c1)c1cccc(C#N)c1 | [
0,
0,
1,
0,
0,
0
] |
CC(=O)N1CCc2cc(S(=O)(=O)N3c4ccccc4C[C@H]3C)ccc21 | [
0,
1,
0,
0,
0,
0
] |
CN(c1ccc(S(=O)(=O)N(C)C)cc1)C1CCC([NH3+])CC1 | [
0,
1,
0,
0,
0,
0
] |
CC[C@@H](C(=O)Nc1ccc(S(=O)(=O)N2CCCCC2)cc1)n1c(=O)cc(C)c2cccc(C)c21 | [
0,
1,
0,
0,
0,
0
] |
[NH3+][C@H]1CN(C(=O)OCC2c3ccccc3-c3ccccc32)C[C@@H]1C(=O)[O-] | [
0,
0,
0,
0,
0,
1
] |
N#Cc1ccc(C(=O)CCc2cccc(Br)c2)cc1 | [
0,
0,
1,
0,
0,
0
] |
O=[N+]([O-])c1c(Nc2ccc(F)c(F)c2)ncnc1Oc1cccc2cccnc12 | [
0,
0,
0,
0,
0,
0
] |
C[C@@H](O)CC(C)(C)CNC(=O)C(=O)Nc1ccccc1-c1ccccc1 | [
0,
0,
0,
0,
0,
1
] |
N#Cc1c(F)cccc1NCCNC(=O)CCc1c[nH]c2ccccc12 | [
0,
0,
1,
0,
0,
0
] |
COc1ccccc1-c1ccc(CN(C)[C@H]2CC[NH+](C)[C@H](C)C2)cc1 | [
0,
0,
0,
0,
0,
1
] |
CN(C)c1ccc(S(N)(=O)=O)cc1NC(=O)CCCC1CCCCC1 | [
0,
1,
0,
0,
0,
0
] |
Clc1ccc(-c2ccc(-c3ccccc3)cc2)nn1 | [
0,
0,
0,
0,
0,
1
] |
N#Cc1ccc(CNC(=O)NC[C@@H]2CCC[C@H](O)C2)c(F)c1 | [
0,
0,
1,
0,
0,
0
] |
Cc1cc(NC(=O)COc2cccc(C#N)c2)no1 | [
0,
0,
1,
0,
0,
0
] |
[NH3+][C@H](c1ccc(-c2ccccc2)cc1)[C@H]1CSCCS1 | [
0,
0,
0,
0,
0,
1
] |
CCN(CC)S(=O)(=O)c1ccc(N2CCSCC2)c([N+](=O)[O-])c1 | [
0,
1,
0,
0,
0,
0
] |
C[C@H](CC#N)N(C)C(=O)Nc1ccc(Oc2ccccc2C#N)c(F)c1 | [
0,
0,
1,
0,
0,
0
] |
O=C(NC1CCCC1)c1ccc(-c2ccc(-c3ccccc3)cc2)[nH]c1=O | [
0,
0,
0,
0,
0,
1
] |
N#Cc1ccc(N2CCC(Nc3ncnc4nc(N)ccc34)CC2)cc1 | [
0,
0,
1,
0,
0,
0
] |
Cc1cc(N2CCCCS2(=O)=O)cc(C)c1S(=O)(=O)NCCC1=CCCCC1 | [
0,
1,
0,
0,
0,
0
] |
CCOC(=O)N1CCC(NC(=O)C[NH+](C)Cc2cccc(C#N)c2)CC1 | [
0,
0,
1,
0,
0,
0
] |
Cc1cc(O)cc(-c2cc(O)ccc2Cl)c1 | [
0,
0,
0,
0,
0,
1
] |
CCn1c(CC[NH3+])nnc1Sc1cccc(F)c1C#N | [
0,
0,
1,
0,
0,
0
] |
N#Cc1ccc(COC(=O)CCN2C(=O)CCC2=O)cc1 | [
0,
0,
1,
0,
0,
0
] |
COS(=O)(=O)c1ccc2c(c1C)OC(C)(C)CC2=O | [
1,
0,
0,
0,
0,
0
] |
Cc1ccc2cccc(OS(=O)(=O)c3ccc(C(F)(F)F)cc3)c2n1 | [
1,
0,
0,
0,
0,
0
] |
CCc1noc(CC)c1CNc1cccc(F)c1C#N | [
0,
0,
1,
0,
0,
0
] |
O=C([O-])[C@H]1CC=CC[C@H]1C(=O)Nc1ccc(S(=O)(=O)N2CCc3ccccc32)cc1 | [
0,
1,
0,
0,
0,
0
] |
N#Cc1ccc(/C=N/NC(=O)C(O)(c2ccccc2)c2ccccc2)cc1 | [
0,
0,
1,
0,
0,
0
] |
CCN(C(=O)CSc1ccc(-c2ccccc2)cc1)[C@H]1CCS(=O)(=O)C1 | [
0,
0,
0,
0,
0,
1
] |
C[C@@H](Sc1nc(C2CC2)n(-c2ccccc2)n1)C(=O)Nc1cccc(C#N)c1 | [
0,
0,
1,
0,
0,
0
] |
CCOC(=O)N[C@H](C(=O)N[C@H](C)c1ccc(C#N)cc1)C(C)C | [
0,
0,
1,
0,
0,
0
] |
C[C@H]1C[C@@H](C)C[NH+](CCCCNC(=O)C(=O)Nc2cccc(C#N)c2)C1 | [
0,
0,
1,
0,
0,
0
] |
CC(=O)Nc1ccc(S(=O)(=O)N/N=C(\C)c2csc3ccccc23)cc1 | [
0,
1,
0,
0,
0,
0
] |
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